5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid

C15H20O3S — CID 62300624

IUPAC5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCC(C)c1ccc(SCC2CCC(C(=O)O)O2)cc1
InChIInChI=1S/C15H20O3S/c1-10(2)11-3-6-13(7-4-11)19-9-12-5-8-14(18-12)15(16)17/h3-4,6-7,10,12,14H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyJMTNDALHWLIMMJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.53
Rot. Bonds5

About 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid

5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid (PubChem CID 62300624) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
PubChem CID62300624
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Name5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid
SMILESCC(C)c1ccc(SCC2CCC(C(=O)O)O2)cc1
InChIInChI=1S/C15H20O3S/c1-10(2)11-3-6-13(7-4-11)19-9-12-5-8-14(18-12)15(16)17/h3-4,6-7,10,12,14H,5,8-9H2,1-2H3,(H,16,17)
InChIKeyJMTNDALHWLIMMJ-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid (CID 62300624) is 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid is CC(C)c1ccc(SCC2CCC(C(=O)O)O2)cc1.
What is the InChIKey of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
The InChIKey is JMTNDALHWLIMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-10(2)11-3-6-13(7-4-11)19-9-12-5-8-14(18-12)15(16)17/h3-4,6-7,10,12,14H,5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid?
5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid has a molecular weight of 280.39 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-ylphenyl)sulfanylmethyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 62300624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).